1-{4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 576719
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(cc(nc1N)N1CCN(C(=O)C(C)(C)C)CC1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C17H28N6O2/c1-17(2,3)15(24)23-6-4-21(5-7-23)13-12-14(20-16(18)19-13)22-8-10-25-11-9-22/h12H,4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: VEEXASHVOIKTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]piperazin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019928
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7188682
• LogD (pH = 7.4): 1.8628677
• Log P: 1.9596483
• 摩尔折射率: 99.9511 cm^3
• 极化性: 36.371857 Å^3
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.22
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3